GENERAL INFO

Title: 000128892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1199.14779043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0640 -6.3687 0.1083 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4319 -145.5504 -149.6196 19.5987 -0.3515 1.3314

JOB |

Energies

Energy Value Units
SCF Done: -1199.14781127 Eh
Zero-point correction 0.283313 Eh
Thermal correction to Energy 0.302300 Eh
Thermal correction to Enthalpy 0.303245 Eh
Thermal correction to Gibbs Free Energy 0.236933 Eh
Sum of electronic and zero-point Energies -1198.864498 Eh
Sum of electronic and thermal Energies -1198.845511 Eh
Sum of electronic and thermal Enthalpies -1198.844567 Eh
Sum of electronic and thermal Free Energies -1198.910878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1284 6.3268 0.1353 7.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5156 -144.6254 -149.5202 -19.6893 -0.4269 1.4139

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